Materials Data on Mn3Mo3C by Materials Project

Abstract

Mo3Mn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 8-coordinate geometry to six Mn and two equivalent C atoms. There are a spread of Mo–Mn bond distances ranging from 2.72–2.79 Å. Both Mo–C bond lengths are 2.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Mo and six equivalent Mn atoms to form MnMn6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent MnMn6Mo6 cuboctahedra. All Mn–Mn bond lengths are 2.38 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six equivalent Mo and six Mn atoms. All Mn–Mn bond lengths are 2.46 Å. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent MnMn6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°.